(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate

C57H51O12P3 — CID 24832071

IUPAC(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
SMILESCc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.Cc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1.Cc1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/3C19H17O4P/c1-16-10-8-9-15-19(16)23-24(20,21-17-11-4-2-5-12-17)22-18-13-6-3-7-14-18;1-16-9-8-14-19(15-16)23-24(20,21-17-10-4-2-5-11-17)22-18-12-6-3-7-13-18;1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h3*2-15H,1H3
InChIKeyGSDOEAIUGYETSW-UHFFFAOYSA-N
MW1020.95 g/mol
LogP16.92
Rot. Bonds18

About (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate

(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate (PubChem CID 24832071) has the molecular formula C57H51O12P3 and a molecular weight of 1020.95 g/mol. Its IUPAC name is (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate.

Molecular Properties

Compound Name(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
PubChem CID24832071
Molecular FormulaC57H51O12P3
Molecular Weight1020.95 g/mol
Exact Mass1020.26
IUPAC Name(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
SMILESCc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.Cc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1.Cc1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/3C19H17O4P/c1-16-10-8-9-15-19(16)23-24(20,21-17-11-4-2-5-12-17)22-18-13-6-3-7-14-18;1-16-9-8-14-19(15-16)23-24(20,21-17-10-4-2-5-11-17)22-18-12-6-3-7-13-18;1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h3*2-15H,1H3
InChIKeyGSDOEAIUGYETSW-UHFFFAOYSA-N
XLogP16.92
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.95
LogP ≤ 516.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

triphenyl phosphate;tris(2-methylphenyl) phosphate;tris(3-methylphenyl) phosphate
CID 174811049
bis(3-methylphenyl) (4-methylphenyl) phosphate;(3-methylphenyl) bis(4-methylphenyl) phosphate;tris(3-methylphenyl) phosphate;tris(4-methylphenyl) phosphate
CID 44630431
bis(2-methylphenyl) phenyl phosphate
CID 14618640
(3-methylphenyl) (4-methylphenyl) naphthalen-1-yl phosphate
CID 139980288
bis(2,3-dimethylphenyl) (4-methylphenyl) phosphate
CID 66990758
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
(2,4-dimethylphenyl) (4-methylphenyl) naphthalen-2-yl phosphate
CID 139980273
methyl (3-methylphenyl) phenyl phosphate
CID 21410402
(4-bromophenyl) bis(3-methylphenyl) phosphate
CID 6426555
(2-methylphenyl) dihydrogen phosphate;triphenyl phosphate
CID 175331630
bis(4-chlorophenyl) (3-methylphenyl) phosphate
CID 6426541
[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate
CID 91534838

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate?
The IUPAC name of (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate (CID 24832071) is (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate.
What is the SMILES notation for (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate?
The canonical SMILES for (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate is Cc1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1.Cc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1.Cc1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate?
The InChIKey is GSDOEAIUGYETSW-UHFFFAOYSA-N. The full InChI is InChI=1S/3C19H17O4P/c1-16-10-8-9-15-19(16)23-24(20,21-17-11-4-2-5-12-17)22-18-13-6-3-7-14-18;1-16-9-8-14-19(15-16)23-24(20,21-17-10-4-2-5-11-17)22-18-12-6-3-7-13-18;1-16-12-14-19(15-13-16)23-24(20,21-17-8-4-2-5-9-17)22-18-10-6-3-7-11-18/h3*2-15H,1H3.
What are the key properties of (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate?
(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate has a molecular weight of 1020.95 g/mol, XLogP of 16.92, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate is sourced from PubChem (CID 24832071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).